1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine

C22H36N4O2 — CID 111943121

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C22H36N4O2/c1-16(2)7-6-12-24-22(23-5)25-13-19-8-10-20(11-9-19)21(27)26-14-17(3)28-18(4)15-26/h8-11,16-18H,6-7,12-15H2,1-5H3,(H2,23,24,25)
InChIKeyRBEOLIJBQUMUCN-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.04
Rot. Bonds7

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111943121) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111943121
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C22H36N4O2/c1-16(2)7-6-12-24-22(23-5)25-13-19-8-10-20(11-9-19)21(27)26-14-17(3)28-18(4)15-26/h8-11,16-18H,6-7,12-15H2,1-5H3,(H2,23,24,25)
InChIKeyRBEOLIJBQUMUCN-UHFFFAOYSA-N
XLogP3.04
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199272
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111716972
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229696
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853038
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110990252
1-[(2-chlorophenyl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174037

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine (CID 111943121) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(\NCCCC(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is RBEOLIJBQUMUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-16(2)7-6-12-24-22(23-5)25-13-19-8-10-20(11-9-19)21(27)26-14-17(3)28-18(4)15-26/h8-11,16-18H,6-7,12-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 388.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111943121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).